Home News About Us Contact Contributors Disclaimer Privacy Policy Help FAQ

Home
Search
Quick Search
Advanced
Fulltext
Browse
Collections
Persons
My eDoc
Session History
Login
Name:
Password:
Documentation
Help
Support Wiki
Direct access to
document ID:


          Institute: MPI für Chemische Physik fester Stoffe     Collection: publications 2008     Display Documents



  history
ID: 378230.0, MPI für Chemische Physik fester Stoffe / publications 2008
Electron Localizability for Hexagonal Element Structures
Authors:Baranov, A. I.; Kohout, M.
Language:English
Date of Publication (YYYY-MM-DD):2008-10
Title of Journal:Journal of Computational Chemistry
Volume:29
Start Page:2161
End Page:2171
Review Status:not specified
Audience:Not Specified
Abstract / Description:For 21 elements crystallizing in hexagonal structure density functional calculations were performed. The topology of the electron localizability indicator (ELI) allows classifying the elements as appertaining to one of six patterns. The bifurcation diagrams as well as the electron populations in ELI basins for each pattern are discussed. (C) 2008 Wiley Periodicals Inc.
Free Keywords:electron localizability; hexagonal elements; basin population; FPLO calculation
External Publication Status:published
Document Type:Article
Communicated by:Ina Wanschura
Affiliations:MPI für chemische Physik fester Stoffe
External Affiliations:Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany.
Identifiers:ISI:000258764600012 [ID No:1]
ISSN:0192-8651 [ID No:2]
The scope and number of records on eDoc is subject to the collection policies defined by each institute - see "info" button in the collection browse view.